MMsINC Database Search


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MMsINC code: MMs02589673

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C16H13N3O2S2/c20-23(21,16-7-4-12-22-16)19-15-10-8-14(9-11-15)18-17-13-5-2-1-3-6-13/h1-12,19H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7134 kcal/mol

Physical Properties
Molecular Weight: 343.431 g/mol	logS: -4.90453	SlogP: 4.9643	Reactive groups: 0

Topological Properties
Globularity: 0.102353	Sterimol/B1: 3.86206	Sterimol/B2: 4.21274	Sterimol/B3: 4.49114
Sterimol/B4: 4.73747	Sterimol/L: 16.842

Surface and Volume Properties
Accessible surface: 571.018	Positive charged surface: 262.459	Negative charged surface: 308.56	Volume: 300.625
Hydrophobic surface: 487.517	Hydrophilic surface: 83.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.